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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL70582
CHEMBL70582
Compound Name
ChEMBL Synonyms Benzene-1,2-Diamine | 1,2-Phenylenediamine
Max Phase 0
Trade Names
Molecular Formula C6H8N2

Additional synonyms for CHEMBL70582 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES Nc1ccccc1N
Standard InChI InChI=1S/C6H8N2/c7-5-3-1-2-4-6(5)8/h1-4H,7-8H2
Standard InChI Key GEYOCULIXLDCMW-UHFFFAOYSA-N

Sources

  • PubChem BioAssays
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL70582

Compound Bioactivity Summary

Compound Assay Summary

Compound Target Summary

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
108.1 108.0687 0.34 0 52.04 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
2 2 0 2 4 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 4.46 .24 .24 1 8 0.47

Structural Alerts

There are 4 structural alerts for CHEMBL70582. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:GEYOCULIXLDCMW-UHFFFAOYSA-N
PubChem SID: 124890135 SID: 124890136 SID: 144213975 SID: 17388816 SID: 71483
Wikipedia O-Phenylenediamine

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL70582



ACToR 615-28-1 95-54-5
Brenda 144893 51136 3356 163937 105516
ChEBI 34043
eMolecules 493903
EPA CompTox Dashboard DTXSID3025881
FDA SRS 8B713N8Q0F
IBM Patent System 87D44B4E761DBDEBCCF7981833F2FA11
KEGG Ligand C14402
Mcule MCULE-9134155552
MolPort MolPort-000-871-953
Nikkaji J3.954C
NMRShiftDB 10005695
PubChem 7243
PubChem: Thomson Pharma 15297037
SureChEMBL SCHEMBL6187
ZINC ZINC000000004316

UniChem REST Service Call:
https://www.ebi.ac.uk/unichem/rest/verbose_inchikey/GEYOCULIXLDCMW-UHFFFAOYSA-N spacer
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